decanoylcar.mol
Mrv1652303062019112D
22 21 0 0 0 0 999 V2000
2.5006 0.5635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 -0.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2151 1.8010 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
4.6441 1.8010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9296 -1.0865 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
3.2151 -0.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2151 0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9296 0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6441 -1.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5171 -1.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3422 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3573 0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3573 0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0717 0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7862 0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9296 1.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5006 0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2151 0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9296 0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6441 0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
2 12 2 0 0 0 0
3 18 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 18 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
12 1 1 0 0 0 0
M CHG 2 3 -1 5 1
M END
> <DATABASE_ID>
LMDB01099
> <DATABASE_NAME>
LMDB
> <SMILES>
CCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h15H,5-14H2,1-4H3
> <INCHI_KEY>
LZOSYCMHQXPBFU-UHFFFAOYSA-N
> <FORMULA>
C17H33NO4
> <MOLECULAR_WEIGHT>
315.4482
> <EXACT_MASS>
315.240958549
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
55
> <JCHEM_AVERAGE_POLARIZABILITY>
37.57371429635232
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-(decanoyloxy)-4-(trimethylazaniumyl)butanoate
> <ALOGPS_LOGP>
-0.85
> <JCHEM_LOGP>
-0.633864135805079
> <ALOGPS_LOGS>
-6.44
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.216763902737658
> <JCHEM_PKA_STRONGEST_BASIC>
-7.057186892022333
> <JCHEM_POLAR_SURFACE_AREA>
66.43
> <JCHEM_REFRACTIVITY>
109.4707
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.35e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(+-)-decanoylcarnitine
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB01099
> <GENERIC_NAME>
Decanoylcarnitine
$$$$